2-[2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetamido]acetic acid

• ChemBase ID: 200189
• Molecular Formular: C13H11NO6
• Molecular Mass: 277.22954
• Monoisotopic Mass: 277.05863708
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)O)NCC(=O)O
• InChI: InChI=1S/C13H11NO6/c15-8-1-2-9-7(3-11(16)14-6-12(17)18)4-13(19)20-10(9)5-8/h1-2,4-5,15H,3,6H2,(H,14,16)(H,17,18)
• InChIKey: ZEPRIVLIMJJYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetamido]acetic acid
• IUPAC Traditional name: [2-(7-hydroxy-2-oxochromen-4-yl)acetamido]acetic acid

Database IDs

• PubChem SID: 164256099
• PubChem CID: 5417173

CALCULATED PROPERTIES

• Acid pKa: 3.18893
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4918008
• LogD (pH = 7.4): -3.8048606
• Log P: -0.20176744
• Molar Refractivity: 66.8814 cm^3
• Polarizability: 25.544548 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds